2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid

C19H28N2O3 — CID 166290185

IUPAC2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)NC(CN1CCCCC1)C(C)C
InChIInChI=1S/C19H28N2O3/c1-13(2)17(12-21-10-5-4-6-11-21)20-18(22)15-8-7-9-16(14(15)3)19(23)24/h7-9,13,17H,4-6,10-12H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyBXRLOLOFPYDNIM-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.93
Rot. Bonds6

About 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid

2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid (PubChem CID 166290185) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid
PubChem CID166290185
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)NC(CN1CCCCC1)C(C)C
InChIInChI=1S/C19H28N2O3/c1-13(2)17(12-21-10-5-4-6-11-21)20-18(22)15-8-7-9-16(14(15)3)19(23)24/h7-9,13,17H,4-6,10-12H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyBXRLOLOFPYDNIM-UHFFFAOYSA-N
XLogP2.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 82828949
3-(bromomethyl)-N-(3-methyl-1-piperidin-1-ylbutan-2-yl)benzamide
CID 123940447
2-hydroxy-3-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61217194
3-[[(2R,3R)-1-hydroxy-3-methoxybutan-2-yl]carbamoyl]-2-methylbenzoic acid
CID 166290114
4-chloro-2-(fluoromethyl)-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)benzamide
CID 123915044
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-3-nitrobenzamide
CID 60557221
2-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 167386473
2-methyl-N-[(2R)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]propanamide
CID 167386314
3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
CID 107859822
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62232558
4-methyl-5-[(3-methyl-1-phenylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 146143201

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid (CID 166290185) is 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid is Cc1c(C(=O)O)cccc1C(=O)NC(CN1CCCCC1)C(C)C.
What is the InChIKey of 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid?
The InChIKey is BXRLOLOFPYDNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13(2)17(12-21-10-5-4-6-11-21)20-18(22)15-8-7-9-16(14(15)3)19(23)24/h7-9,13,17H,4-6,10-12H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid?
2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid has a molecular weight of 332.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-1-piperidin-1-ylbutan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 166290185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).